Compound Detail

CHEMBL323356

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Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL323356
Phase	Preclinical
Structure Type	MOL
InChI Key	USFUFHFQWXDVMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.4

MW (Da)

3.59

ALogP

HBA

HBD

59.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.1

Ki 3 meas. best 7.95

Kd 1 meas. best 7.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.95	7.95	11.2	1
5-hydroxytryptamine receptor 2B CHEMBL323	Kd	7.95	7.95	11.2	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.82	5.82	1513.6	1
5-hydroxytryptamine receptor 2C CHEMBL3006	Ki	5.82	5.82	1513.6	1
Plasmodium falciparum CHEMBL364	IC50	5.1	4.9667	7943.3	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2B	Kd	=	11.22	nM	7.95	Antagonistic affinity measured as pA2 value on 5-hydroxytryptamine 2B receptor o...	7699699
5-hydroxytryptamine receptor 2B	Ki	=	11.22	nM	7.95	Binding affinity to 5-HT2B receptor (unknown origin)	37584406
5-hydroxytryptamine receptor 2C	Ki	=	1513.56	nM	5.82	The binding affinity (pKi) measured against 5-hydroxytryptamine 3 receptor of ra...	7699699
5-hydroxytryptamine receptor 2C	Ki	=	1513.56	nM	5.82	Binding affinity analysed on 5-HT 2C in human clone using [3H]mesulergine as rad...	8709108
Plasmodium falciparum	IC50	=	7943.28	nM	5.1	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g...	19734910

PubMed	DOI	Target Context	# Activities
19734910	10.1038/nchembio.215	Plasmodium falciparum	6
7699699	10.1021/jm00006a001	D(3) dopamine receptor	1
37584406	10.1021/acs.jmedchem.3c01178	Unchecked	1
8709108	10.1021/jm960062t	5-hydroxytryptamine receptor 2C	1
8709108	10.1021/jm960062t	5-hydroxytryptamine receptor 2A	1
8709108	10.1021/jm960062t	5-hydroxytryptamine receptor 2B	1
7699699	10.1021/jm00006a001	5-hydroxytryptamine receptor 1F	1
7699699	10.1021/jm00006a001	GABA-A receptor; anion channel	1
7699699	10.1021/jm00006a001	Adrenergic receptor alpha-2	1
7699699	10.1021/jm00006a001	Adrenergic receptor alpha-1	1
7699699	10.1021/jm00006a001	Histamine H1 receptor	1
7699699	10.1021/jm00006a001	5-hydroxytryptamine receptor 2B	1
7699699	10.1021/jm00006a001	D(2) dopamine receptor	1
7699699	10.1021/jm00006a001	D(1A) dopamine receptor	1
7699699	10.1021/jm00006a001	5-hydroxytryptamine receptor 4	1
7699699	10.1021/jm00006a001	Serotonin 3 (5-HT3) receptor	1
7699699	10.1021/jm00006a001	5-hydroxytryptamine receptor 1E	1
7699699	10.1021/jm00006a001	5-hydroxytryptamine receptor 1D	1
7699699	10.1021/jm00006a001	5-hydroxytryptamine receptor 1A	1
7699699	10.1021/jm00006a001	5-hydroxytryptamine receptor 2A	1

Data from ChEMBL 36 via Core Engine